From 91e51cab28f301bb6a63c03862597245ce4e647e Mon Sep 17 00:00:00 2001 From: Dynamics of Condensed Matter <30792324+DCM-Uni-Paderborn@users.noreply.github.com> Date: Thu, 14 May 2026 17:10:11 +0200 Subject: [PATCH] Add MPC pseudopotentials (#5188) --- data/MPC_POTENTIALS | 500 ++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 500 insertions(+) create mode 100644 data/MPC_POTENTIALS diff --git a/data/MPC_POTENTIALS b/data/MPC_POTENTIALS new file mode 100644 index 0000000000..320cc75f0f --- /dev/null +++ b/data/MPC_POTENTIALS @@ -0,0 +1,500 @@ +################################################################################ +# +# Multipole-conserving (MPC) GTH pseudopotentials +# ------------------------------------------------ +# +# Copyright (C) 2025 Andris Gulans, Anders Brakestad, Stig Rune Jensen, +# Luca Frediani, and Stefan Goedecker +# +# Reference: +# A. Gulans, A. Brakestad, S. R. Jensen, L. Frediani, and S. Goedecker, +# "A synthetic pseudopotential benchmark for testing production +# pseudopotentials and constructing pseudopotentials with chemical accuracy" +# (2025). +# +# MPC concept: +# Norm-conserving pseudopotentials conserve the electrostatic monopole of +# the charge inside the core region. MPC extends this idea by fitting also +# the higher multipoles generated by hybridized atomic orbitals, e.g. +# +# psi_b(r) = psi_2s(r) + psi_2px(r) +# psi_a(r) = psi_2s(r) - psi_2px(r) +# rho_b(r) = 2 |psi_b(r)|^2 +# +# with charge multipoles +# +# Q_lm[rho] = int rho(r) r^l Y_lm(rhat) d^3r +# = int_0^infty r^(l+2) dr int dOmega rho(r) Y_lm(rhat). +# +# For orbitals that participate in bonding, MPC fits the all-electron (AE) +# and pseudo (PS) moments of orbital products inside a cutoff radius rc: +# +# int_0^rc r^(l+2) R^PS_n1l1(r) R^PS_n2l2(r) dr +# * int dOmega Y_l1m1(rhat) Y_l2m2(rhat) Y_lm(rhat) +# ~= same expression with R^AE instead of R^PS. +# +# The l=0 case is the usual norm/monopole conservation. Matching higher +# multipoles improves the electrostatic interactions of hybridized bonding +# charges, and hence the transferability of the pseudopotential. +# +# Source format: HGH/GTH psppar, PBE (ixc=-101130). +# Potential names use the GTH-MPC-PBE-qX convention to identify the +# multipole-conserving construction. MPC and NLCC are independent concepts: +# MPC denotes the multipole-conserving fit; selected entries additionally +# contain an NLCC core-density correction. +# +# CP2K c_core conversion for entries containing an NLCC block: +# +# c_core = qcore * 4*pi*(Z-Zion)/(sqrt(2*pi)*r_core)^3 +# +# Entries intentionally omit a generic GTH-MPC-PBE alias so each potential is +# selected explicitly by its qX valence charge. +# +################################################################################ + +# PBE functional +# +# source: psppar.H; zatom=1; zion=1; date=20200603; pspcod=10; ixc=-101130 +H GTH-MPC-PBE-q1 + 1 + 0.15000000000000 2 -5.21038103601596 0.83228852908393 + 0 +# +# source: psppar.Li; zatom=3; zion=3; date=20200622; pspcod=10; ixc=-101130 +Li GTH-MPC-PBE-q3 + 3 + 0.12911182006012 2 -20.60396614785263 3.48845388100792 + 1 + 0.20809331048684 1 0.06607910617214 +# +# source: psppar.Be; zatom=4; zion=4; date=20200622; pspcod=10; ixc=-101130 +Be GTH-MPC-PBE-q4 + 4 + 0.15757532815614 2 -24.78078699284349 4.64339750649381 + 1 + 0.22139501435505 2 -0.91115250424055 0.85275009149707 + -0.74957083455713 +# +# source: psppar.B; zatom=5; zion=5; date=20200514; pspcod=10; ixc=-101130 +B GTH-MPC-PBE-q5 + 4 1 + 0.10454903445746 1 -42.84494121716708 + 2 + 0.11035981316993 2 1.13521516825078 0.82583265578722 + 1.17469554290255 + 0.11919729897286 1 3.35320424605834 +# +# source: psppar.C; zatom=6; zion=6; date=20200603; pspcod=10; ixc=-101130 +C GTH-MPC-PBE-q6 + 4 2 + 0.10442926427019 1 -53.59126100299123 + 2 + 0.10564388844992 2 -0.31569041006470 1.97864614582159 + 1.46126942201952 + 0.11172118378821 1 5.54281105784130 +# +# source: psppar.N; zatom=7; zion=7; date=20210605; pspcod=10; ixc=-101130 +N GTH-MPC-PBE-q7 + 4 3 + 0.11242621264024 1 -62.57195769099587 + 2 + 0.10759186342789 2 -2.19055984867820 3.62944727292246 + 1.54647966059246 + 0.11098059093681 1 9.08933712180711 +# +# source: psppar.O; zatom=8; zion=8; date=20210608; pspcod=10; ixc=-101130 +O GTH-MPC-PBE-q8 + 4 4 + 0.11500000000015 1 -69.16126397188863 + 2 + 0.09376144007671 2 -6.15865550189914 -1.43502477505964 + 13.92040510531785 + 0.11281705134658 1 10.18567031314194 +# +# source: psppar.F; zatom=9; zion=9; date=20210608; pspcod=10; ixc=-101130 +F GTH-MPC-PBE-q9 + 4 5 + 0.11023852953561 1 -74.26457978288656 + 2 + 0.13175930842657 2 -5.69938083542675 7.93330656747557 + -6.38574869374265 + 0.10815313158517 1 10.70620830176562 +# +# source: psppar.Na; zatom=11; zion=9; date=20200703; pspcod=12; ixc=-101130 +Na GTH-MPC-PBE-q9 + 3 6 + 0.19629640089675 2 29.19070512573715 -5.18950946243615 + NLCC 1 + 0.18781308469565 1 218.13155327060389 + 2 + 0.33413547556373 3 4.52895581080606 3.00817674630974 -3.90590742941645 + -9.55991114228038 6.28649288367896 + -3.21756572448228 + 0.17834139891211 2 -27.70521938139951 8.09927840536277 + -0.97270516662278 +# +# source: psppar.Mg; zatom=12; zion=10; date=20200703; pspcod=12; ixc=-101130 +Mg GTH-MPC-PBE-q10 + 4 6 + 0.20161386811616 2 29.29180556655679 -5.45718102194242 + NLCC 1 + 0.18937938473644 1 211.47576167474958 + 2 + 0.29267478513464 3 4.06562767494408 3.18783427608112 -3.76531865795533 + -9.70271086996774 6.00340336421860 + -2.88453954469412 + 0.19033372194496 2 -27.88419783666498 8.18527889954318 + -0.48178252147845 +# +# source: psppar.Al; zatom=13; zion=11; date=20200727; pspcod=12; ixc=-101130 +Al GTH-MPC-PBE-q11 + 4 7 + 0.29132308902740 1 -7.66470685557861 + NLCC 1 + 0.16000000000000 1 352.84586365026308 + 2 + 0.24202268683465 3 10.44426391448928 1.54008069340948 -2.28688914089353 + -4.44280472488722 -0.53183708311948 + 2.96389772966515 + 0.16794287908325 2 -13.50255150699894 -3.80790785591445 + 9.24813001340789 +# +# source: psppar.Si; zatom=14; zion=12; date=20200620; pspcod=12; ixc=-101130 +Si GTH-MPC-PBE-q12 + 4 8 + 0.26906401643720 1 -8.24939363614006 + NLCC 1 + 0.16291874700232 1 275.34367537929251 + 2 + 0.26147974553052 3 2.69418163994313 7.34684002281998 -2.07995295987211 + -6.89289445751254 -4.57648945396954 + 8.23490939060111 + 0.25071335550345 2 -21.27271068265838 12.42714629689383 + -7.92728515844077 +# +# source: psppar.P; zatom=15; zion=13; date=20200701; pspcod=12; ixc=-101130 +P GTH-MPC-PBE-q13 + 4 9 + 0.27035740926636 1 -10.19557516287410 + NLCC 1 + 0.18107738804300 1 259.68818673855907 + 2 + 0.32630393543026 3 9.65091440788825 -3.19365097210689 2.62441416534746 + -10.04476734443697 2.08069624233179 + 3.63732298025215 + 0.26786764816966 2 -21.09926796819445 13.38897119782337 + -9.59342829852228 +# +# source: psppar.S; zatom=16; zion=14; date=20200702; pspcod=12; ixc=-101130 +S GTH-MPC-PBE-q14 + 4 10 + 0.22308116828748 1 -11.88690307704700 + NLCC 1 + 0.14360502299267 1 419.56213533779686 + 2 + 0.18709427968593 3 9.42562973909626 8.64023950300721 -5.50898084997528 + -3.38496766911945 -4.73204201433474 + 7.40163684882062 + 0.20647194591090 2 -29.65044715348547 17.19288601193370 + -10.75061412402404 +# +# source: psppar.Cl; zatom=17; zion=15; date=20200606; pspcod=12; ixc=-101130 +Cl GTH-MPC-PBE-q15 + 4 11 + 0.13591022143832 1 -0.73327853213339 + NLCC 1 + 0.13496699202782 1 635.81525790638693 + 2 + 0.15422702713177 3 31.97210832838817 6.74642814822497 -13.67161294738851 + -3.30752293122772 0.39206109861280 + 5.58447606436170 + 0.21785526757594 2 -20.48075831702418 13.35333552466377 + -9.90623734666835 +# +# source: psppar.K; zatom=19; zion=9; date=20210501; pspcod=12; ixc=-101130 +K GTH-MPC-PBE-q9 + 3 6 + 0.21411637556325 2 -8.08262244072304 -2.98403510393556 + NLCC 1 + 0.17613336318145 1 1460.20952833853266 + 2 + 0.23284626216003 3 18.25498034458694 0.92967730737392 -3.28789684967476 + 2.47629149211555 2.26503823455225 + 4.69493410146714 + 0.27547146370751 3 10.54759199626624 0.79987074459018 -0.23916032510183 + -1.11155775526364 -0.46434416076029 + 1.30115589130906 +# +# source: psppar.Ca; zatom=20; zion=10; date=20210430; pspcod=12; ixc=-101130 +Ca GTH-MPC-PBE-q10 + 4 6 + 0.18032325728140 2 -7.96295967995462 -1.72731639619400 + NLCC 1 + 0.25338210772958 1 490.46975106882593 + 2 + 0.21745627530885 3 18.28839233874969 -0.59261536060746 -2.27636541660219 + 3.37191948393712 2.95496594817167 + 5.02188736623509 + 0.25886862426616 3 10.69899508726989 1.39222081402185 -0.15630641383213 + -0.79855408514500 -0.61901648381288 + 1.16544921004311 +# +# source: psppar.Sc; zatom=21; zion=11; date=20210213; pspcod=12; ixc=-101130 +Sc GTH-MPC-PBE-q11 + 4 6 1 + 0.34237268077427 1 -0.02293405214969 + NLCC 1 + 0.18503524965681 1 1259.43758659863283 + 3 + 0.32109802903114 3 13.52669258942180 3.87705165479189 -5.50226146754139 + 1.42797573971435 -1.14877248169009 + 2.45569072811122 + 0.33274847786536 3 6.04021170603947 3.47202869062425 -0.26391704933151 + -11.30597371094451 1.98599563479157 + 0.41051302716976 + 0.21219454821407 2 -3.62833637033709 -1.73312778942658 + 0.99548104418498 +# +# source: psppar.Ti; zatom=22; zion=20; date=20210126; pspcod=12; ixc=-101130 +Ti GTH-MPC-PBE-q20 + 6 12 2 + 0.10744537000000 0 + NLCC 1 + 0.10750863981019 1 1284.22155612663664 + 3 + 0.21940184433913 2 24.67538494091689 -11.74146458918433 + 21.07722799394976 + 0.21361599720771 2 -22.10332600372438 16.26985604825476 + -18.66330480798636 + 0.25066325060363 1 0.00546616027201 +# +# source: psppar.V; zatom=23; zion=13; date=20210411; pspcod=12; ixc=-101130 +V GTH-MPC-PBE-q13 + 4 6 3 + 0.27517762000000 0 + NLCC 1 + 0.17440528903176 1 1504.04596097193348 + 3 + 0.29315386949600 3 13.65507143313891 7.39817991776004 -6.85347929414602 + 0.80397349111609 -2.29230107911158 + 3.97042497279931 + 0.27405177075026 3 9.98260189340021 2.69104382867149 -0.09448998925349 + -8.38272779921355 0.03829939059226 + 1.74126054303488 + 0.18635407577995 2 -8.70767875939882 -0.39536690855737 + 1.59939395044204 +# +# source: psppar.Cr; zatom=24; zion=14; date=20210403; pspcod=12; ixc=-101130 +Cr GTH-MPC-PBE-q14 + 3 6 5 + 0.27895002000000 0 + NLCC 1 + 0.17086385561345 1 1599.51919048950549 + 3 + 0.28351164582959 3 14.28343127428783 7.37037472199635 -6.53058693746250 + -0.11123777581237 -2.20254445537591 + 3.92826828597909 + 0.27194885278611 3 10.01463987601001 2.26485215053604 -0.84731507827282 + -7.15591757337656 -0.01156571729768 + 1.88773279547146 + 0.18942130379947 2 -8.72294925753834 -0.85654721074104 + 2.18375390737332 +# +# source: psppar.Mn; zatom=25; zion=15; date=20210411; pspcod=12; ixc=-101130 +Mn GTH-MPC-PBE-q15 + 4 6 5 + 0.25554276000000 0 + NLCC 1 + 0.15737534603508 1 2047.05714928897532 + 3 + 0.27532719401740 3 14.99984084032039 8.42929716332426 -7.65091732459534 + 0.09817583700791 -2.48023431412042 + 4.51676214379425 + 0.24048877889181 3 11.54261543108316 1.81242783754854 -0.03487642204098 + -7.17834722363293 0.80722564629020 + 0.33480556021210 + 0.16636714114343 2 -8.69749186029548 -2.48338513199224 + 3.09737537357712 +# +# source: psppar.Fe; zatom=26; zion=16; date=20210413; pspcod=12; ixc=-101130 +Fe GTH-MPC-PBE-q16 + 4 6 6 + 0.26127724000000 0 + NLCC 1 + 0.15499643385455 1 2142.76697005388360 + 3 + 0.26773083677267 3 15.18234703557230 8.88256185473846 -7.74303309328161 + -0.92103607273864 -2.63953890529492 + 4.99718450639144 + 0.24568744491923 3 14.20583200007404 -0.13298181220702 -0.49476289827896 + -6.29411742659549 0.37496754356789 + 1.31758314521080 + 0.16927529907025 2 -9.65830128106300 -2.21377434733804 + 2.98125114584934 +# +# source: psppar.Co; zatom=27; zion=17; date=20210417; pspcod=12; ixc=-101130 +Co GTH-MPC-PBE-q17 + 4 6 7 + 0.30879754000000 0 + NLCC 1 + 0.15902512829840 1 1984.00516121086525 + 3 + 0.26904897371224 3 11.69871673202627 7.83530529788853 -6.75183434071066 + -2.43581701839808 -1.79828604433429 + 4.05283080113709 + 0.29398953679109 3 5.93413004574420 0.23526631512157 0.57111981187369 + -5.31181266082947 -0.33776466614481 + 1.48931286767601 + 0.17123347834299 2 -6.05685914126775 -3.28851295382212 + -0.40116375630101 +# +# source: psppar.Ni; zatom=28; zion=18; date=20210416; pspcod=12; ixc=-101130 +Ni GTH-MPC-PBE-q18 + 4 6 8 + 0.29207407000000 0 + NLCC 1 + 0.15109180613969 1 2313.22204900856968 + 3 + 0.24753987876535 3 13.50331185001111 10.21219439965361 -8.32017053374250 + -3.06896895340399 -2.04783736451083 + 4.70699507834514 + 0.23526821311672 3 7.95062879978143 1.23883242014503 0.48979661022862 + -5.48079318664226 -1.30404268147426 + 2.09978034193113 + 0.16202238323462 2 -5.12764996453382 -4.57195664493410 + -0.02454477867206 +# +# source: psppar.Cu; zatom=29; zion=19; date=20210215; pspcod=12; ixc=-101130 +Cu GTH-MPC-PBE-q19 + 3 6 10 + 0.29769235000000 0 + NLCC 1 + 0.15046986929661 1 2342.02448042044671 + 3 + 0.25375807187669 3 12.04098194507405 8.67969492212623 -6.97478873314255 + -4.25164005686857 -1.70750639871733 + 4.31838633416375 + 0.30564069644288 3 3.85656937867876 -0.01514768335563 -0.56812494830060 + -3.15251119251863 0.53824672201123 + 0.61737126969946 + 0.16443747002543 2 -6.50229648278565 -4.75001337873628 + 0.40559430828437 +# +# source: psppar.Zn; zatom=30; zion=20; date=20210202; pspcod=12; ixc=-101130 +Zn GTH-MPC-PBE-q20 + 4 6 10 + 0.21554424762735 1 20.19788806953730 + NLCC 1 + 0.17970160066474 1 504.08277867717561 + 3 + 0.24276988366102 3 13.95384905901293 7.01056198147370 -9.02303054359064 + 3.17588196438396 -2.87782901754981 + 5.00471854778930 + 0.21262217231359 3 2.48576151867546 4.13819055221568 -4.72802477449156 + 3.40204021140976 -2.48306853350061 + 3.17570603685731 + 0.13957620276779 2 -11.68503818834517 -2.98567704364368 + -3.96556814856214 +# +# source: psppar.Ga; zatom=31; zion=21; date=20210528; pspcod=12; ixc=-101130 +Ga GTH-MPC-PBE-q21 + 4 7 10 + 0.36641431496237 1 -0.88720709408953 + NLCC 1 + 0.22464849797937 1 703.76798069292397 + 3 + 0.20806383736519 3 4.71840362535330 5.00465426369649 -1.88349294250463 + 3.21780611910995 -0.89726445014793 + -4.62124436540348 + 0.25101496231058 2 -7.38778284925241 4.62560209778675 + -5.54343715769045 + 0.19290174061420 1 -17.47814217032260 +# +# source: psppar.Ge; zatom=32; zion=22; date=20210602; pspcod=12; ixc=-101130 +Ge GTH-MPC-PBE-q22 + 4 8 10 + 0.36092490694740 1 -9.36717581275619 + NLCC 1 + 0.19942760929068 1 817.61029726295521 + 3 + 0.20006820198874 3 -10.31493347193097 29.33153334510591 -11.16888875201415 + -2.56483418172491 -10.86853709701219 + 11.60125512987251 + 0.29270514241876 2 2.41372860562653 -2.83595478407880 + 2.56103160007024 + 0.14776418400871 1 -27.35168765267485 +# +# source: psppar.As; zatom=33; zion=23; date=20210526; pspcod=12; ixc=-101130 +As GTH-MPC-PBE-q23 + 4 9 10 + 0.38930422494739 1 -8.84402538556668 + NLCC 1 + 0.20338674493058 1 948.35758957238249 + 3 + 0.21969584133030 3 8.16569955298836 8.39450965492363 -6.43447712583620 + -1.57793799720107 -3.73670282324891 + 4.55257471384879 + 0.29708031428311 2 -4.82148073223230 1.16766631335528 + -0.27985658684481 + 0.15761934762306 1 -27.23545239095241 +# +# source: psppar.Se; zatom=34; zion=24; date=20210529; pspcod=12; ixc=-101130 +Se GTH-MPC-PBE-q24 + 4 10 10 + 0.36876605403135 1 -9.88416113558777 + NLCC 1 + 0.19236809988151 1 1120.83296535649879 + 3 + 0.19838940151064 3 -0.24993451548854 17.87087629514775 -8.67347292086375 + 0.05648741654083 -7.90764248989669 + 7.41225694718136 + 0.27946762214918 2 -3.53931485976759 0.14830751451718 + 0.56402138520067 + 0.14938899638735 1 -29.81887721481769 +# +# source: psppar.Br; zatom=35; zion=25; date=20210510; pspcod=12; ixc=-101130 +Br GTH-MPC-PBE-q25 + 4 11 10 + 0.36575679715774 1 -10.14591893309538 + NLCC 1 + 0.19168691622132 1 1132.82454255810899 + 3 + 0.19679162265913 3 -0.03244706442963 17.83621512191033 -10.15593593477214 + -3.17388735278819 -4.72524623945969 + 5.14461715299437 + 0.27465189083439 2 -6.48767505748851 1.80600056394247 + -0.66740298273003 + 0.14724683817521 1 -32.18275038820432 +# +# source: psppar.Y; zatom=39; zion=11; date=20220909; pspcod=12; ixc=-101130 +Y GTH-MPC-PBE-q11 + 4 6 1 + 0.47818621899480 1 0.94522820897045 + NLCC 1 + 0.31585136867803 1 709.00582516026986 + 3 + 0.36090941247571 3 5.29364469700985 6.52807056734071 -5.50226146754139 + 4.19529003085839 -1.14877248169009 + 0.99770768778135 + 0.30732477527299 3 1.63347683351258 1.65706711670668 -0.26391704933151 + 0.78037093185524 1.98599563479157 + -2.50040093394082 + 0.33350743918317 2 3.20660361117644 -1.48846373028481 + 1.71135028433087 +# +# source: psppar_PBE_NR_MPC.Au; zatom=79; zion=33; date=20231215; pspcod=12; ixc=-101130 +Au GTH-MPC-PBE-q33 + 3 6 10 14 + 0.28044482859388 1 23.08556154084568 + NLCC 1 + 0.19254387969760 1 4339.21468013634603 + 4 + 0.22577773239440 3 14.59410209653008 14.35460885927382 -12.40323679881997 + 0.32739944796636 2.18375597779117 + 13.36920610794461 + 0.21869970156176 3 1.26203418499454 0.96287028296869 1.28926980593834 + 2.27343967651214 -1.30578795289945 + 12.02948761032872 + 0.28825489167728 2 2.99498063324890 2.34638816064647 + 0.32054529273801 + 0.21958587704622 1 -16.32282015375762